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ZrRu2Si crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRu2Si ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Ru atoms. Both Zr–Ru bond lengths are 2.26 Å. Ru is bonded in a linear geometry to one Zr and one Si atom. The Ru–Si bond length is 2.27 Å. Si is bonded in a linear geometry to two equivalent Ru atoms.
ZrRu2Si is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Zr–Ru bond lengths are 2.70 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Si atoms. All Ru–Si bond lengths are 2.70 Å. Si is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.